SU9516
Star1
Identification
- Generic Name
- SU9516
- DrugBank Accession Number
- DB03428
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.2453
Monoisotopic: 241.085126611 - Chemical Formula
- C13H11N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 inhibitorHumans UCyclin-dependent kinase 5 inhibitorHumans UCyclin-dependent kinase 1 binderHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolines
- Direct Parent
- Indolines
- Alternative Parents
- Anisoles / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dihydroindole show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FD2SWT2SDI
- CAS number
- Not Available
- InChI Key
- QNUKRWAIZMBVCU-WCIBSUBMSA-N
- InChI
- InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
- IUPAC Name
- (3Z)-3-[(1H-imidazol-5-yl)methylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one
- SMILES
- COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289419
- PubChem Substance
- 46509014
- ChemSpider
- 4451397
- BindingDB
- 7238
- ChEMBL
- CHEMBL258805
- ZINC
- ZINC000014806879
- Therapeutic Targets Database
- DNC001389
- PDBe Ligand
- SU9
- PDB Entries
- 1pf8 / 3py0 / 3py1 / 6guc / 6yg4
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.323 mg/mL ALOGPS logP 1.64 ALOGPS logP 0.91 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 11.59 Chemaxon pKa (Strongest Basic) 6.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.01 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 69.03 m3·mol-1 Chemaxon Polarizability 24.93 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9188 Caco-2 permeable + 0.5997 P-glycoprotein substrate Substrate 0.5091 P-glycoprotein inhibitor I Non-inhibitor 0.7126 P-glycoprotein inhibitor II Non-inhibitor 0.8429 Renal organic cation transporter Non-inhibitor 0.8099 CYP450 2C9 substrate Non-substrate 0.8501 CYP450 2D6 substrate Non-substrate 0.77 CYP450 3A4 substrate Substrate 0.5202 CYP450 1A2 substrate Inhibitor 0.9452 CYP450 2C9 inhibitor Inhibitor 0.7837 CYP450 2D6 inhibitor Non-inhibitor 0.6155 CYP450 2C19 inhibitor Inhibitor 0.6057 CYP450 3A4 inhibitor Inhibitor 0.796 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7937 Ames test AMES toxic 0.6868 Carcinogenicity Non-carcinogens 0.9566 Biodegradation Not ready biodegradable 0.9242 Rat acute toxicity 2.7435 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9357 hERG inhibition (predictor II) Non-inhibitor 0.7891
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.67778 predictedDeepCCS 1.0 (2019) [M+H]+ 162.03578 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.12892 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
2. DetailsCyclin-dependent kinase 5
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Tau-protein kinase activity
- Specific Function
- Proline-directed serine/threonine-protein kinase essential for neuronal cell cycle arrest and differentiation and may be involved in apoptotic cell death in neuronal diseases by triggering abortive...
- Gene Name
- CDK5
- Uniprot ID
- Q00535
- Uniprot Name
- Cyclin-dependent-like kinase 5
- Molecular Weight
- 33304.125 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
3. DetailsCyclin-dependent kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Binder
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Plays a key role in the control of the eukaryotic cell cycle by modulating the centrosome cycle as well as mitotic onset; promotes G2-M transition, and regulates G1 progress and G1-S transition via...
- Gene Name
- CDK1
- Uniprot ID
- P06493
- Uniprot Name
- Cyclin-dependent kinase 1
- Molecular Weight
- 34095.14 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52